3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol

C12H16F4N4O3S — CID 19588877

IUPAC3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1C
InChIInChI=1S/C12H16F4N4O3S/c1-4-19-7(3)9(6(2)17-19)24(22,23)20-12(21,11(15)16)5-8(18-20)10(13)14/h10-11,21H,4-5H2,1-3H3
InChIKeyQTNIHHISFANFRE-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.49
Rot. Bonds5

About 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol

3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol (PubChem CID 19588877) has the molecular formula C12H16F4N4O3S and a molecular weight of 372.34 g/mol. Its IUPAC name is 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol.

Molecular Properties

Compound Name3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol
PubChem CID19588877
Molecular FormulaC12H16F4N4O3S
Molecular Weight372.34 g/mol
Exact Mass372.09
IUPAC Name3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1C
InChIInChI=1S/C12H16F4N4O3S/c1-4-19-7(3)9(6(2)17-19)24(22,23)20-12(21,11(15)16)5-8(18-20)10(13)14/h10-11,21H,4-5H2,1-3H3
InChIKeyQTNIHHISFANFRE-UHFFFAOYSA-N
XLogP1.49
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol?
The IUPAC name of 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol (CID 19588877) is 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol.
What is the SMILES notation for 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol?
The canonical SMILES for 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol is CCn1nc(C)c(S(=O)(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1C.
What is the InChIKey of 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol?
The InChIKey is QTNIHHISFANFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O3S/c1-4-19-7(3)9(6(2)17-19)24(22,23)20-12(21,11(15)16)5-8(18-20)10(13)14/h10-11,21H,4-5H2,1-3H3.
What are the key properties of 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol?
3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol has a molecular weight of 372.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(difluoromethyl)-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol is sourced from PubChem (CID 19588877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).